GENERAL INFO

Title: 000177099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -726.314375349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1203 2.9510 -0.1782 5.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5305 -89.6632 -88.0588 -9.4196 -0.4504 -0.9513

JOB |

Energies

Energy Value Units
SCF Done: -726.314348383 Eh
Zero-point correction 0.208156 Eh
Thermal correction to Energy 0.222946 Eh
Thermal correction to Enthalpy 0.223891 Eh
Thermal correction to Gibbs Free Energy 0.165102 Eh
Sum of electronic and zero-point Energies -726.106192 Eh
Sum of electronic and thermal Energies -726.091402 Eh
Sum of electronic and thermal Enthalpies -726.090458 Eh
Sum of electronic and thermal Free Energies -726.149246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8581 -3.2485 0.5250 5.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6085 -90.5236 -87.7280 7.8489 1.7376 -1.0225

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